2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C15H15N3OS — CID 134910025

IUPAC2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C1C2CCCCC2N=C2SC(c3ccccc3)=NN12
InChIInChI=1S/C15H15N3OS/c19-14-11-8-4-5-9-12(11)16-15-18(14)17-13(20-15)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyNBIYZXPWEHGLDN-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.85
Rot. Bonds1

About 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 134910025) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID134910025
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C1C2CCCCC2N=C2SC(c3ccccc3)=NN12
InChIInChI=1S/C15H15N3OS/c19-14-11-8-4-5-9-12(11)16-15-18(14)17-13(20-15)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyNBIYZXPWEHGLDN-UHFFFAOYSA-N
XLogP2.85
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 134910025) is 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=C1C2CCCCC2N=C2SC(c3ccccc3)=NN12.
What is the InChIKey of 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is NBIYZXPWEHGLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-14-11-8-4-5-9-12(11)16-15-18(14)17-13(20-15)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2.
What are the key properties of 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 285.37 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5a,6,7,8,9,9a-hexahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 134910025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).